(3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione

C12H11NO3S2 — CID 101039583

IUPAC(3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione
SMILESCc1ccc2c(c1)C(=O)N1CCS(=O)[C@@H]1C(=O)S2
InChIInChI=1S/C12H11NO3S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-18(16)11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3/t11-,18?/m1/s1
InChIKeyVRXBYSZHCUPLRU-SSJGJQFISA-N
MW281.36 g/mol
LogP1.16
Rot. Bonds

About (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione

(3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione (PubChem CID 101039583) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione.

Molecular Properties

Compound Name(3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione
PubChem CID101039583
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Name(3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione
SMILESCc1ccc2c(c1)C(=O)N1CCS(=O)[C@@H]1C(=O)S2
InChIInChI=1S/C12H11NO3S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-18(16)11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3/t11-,18?/m1/s1
InChIKeyVRXBYSZHCUPLRU-SSJGJQFISA-N
XLogP1.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione?
The IUPAC name of (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione (CID 101039583) is (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione.
What is the SMILES notation for (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione?
The canonical SMILES for (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione is Cc1ccc2c(c1)C(=O)N1CCS(=O)[C@@H]1C(=O)S2.
What is the InChIKey of (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione?
The InChIKey is VRXBYSZHCUPLRU-SSJGJQFISA-N. The full InChI is InChI=1S/C12H11NO3S2/c1-7-2-3-9-8(6-7)10(14)13-4-5-18(16)11(13)12(15)17-9/h2-3,6,11H,4-5H2,1H3/t11-,18?/m1/s1.
What are the key properties of (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione?
(3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione has a molecular weight of 281.36 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-8-methyl-3-oxo-2,3a-dihydro-1H-[1,3]thiazolo[2,3-c][1,4]benzothiazepine-4,10-dione is sourced from PubChem (CID 101039583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).